3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 767279
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-24-11-4-5-16-12(6-11)17(22)13(7-20-16)18(23)21-8-14(10-2-3-10)15(19)9-21/h4-7,10,14-15H,2-3,8-9,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: HVIBMZXWMNOXIB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-6-methoxyquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.756997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9281224
• LogD (pH = 7.4): -0.6248583
• Log P: -0.31715178
• Molar Refractivity: 91.452 cm^3
• Polarizability: 34.608223 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.19
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 3